[CP2K-user] [CP2K:15419] Re: Argon lattice constant

sumit agrawal sumitag... at gmail.com
Wed May 19 08:17:13 UTC 2021

Thanks Lucas,

Your suggestions are very helpful and informative.

I have the following queries :

Where it is mentioned that calculation is done using gamma points? In the
calculation summary I haven't found this.

Second, can you suggest some good hybrid functional for such types of

Third, when I want to choose a lattice structure for my crystal (here for
argon it is fcc which is cubic in nature) from a material project, which
space group should I choose? I can see there are two space groups for agon
cubic structure (m3m and 6/mmm). For m-3m i can see all the angles are 90
degree but for 6/mmm angles are not 90 degree then how could it be a cubic
structure ? Should I go with m-3m only then ?


On Wed, May 19, 2021 at 12:48 PM sumit agrawal <sumitag... at gmail.com>

> Dear Nicholas,
> I also found it is 5.64 A on the Materials project. But i want to
> reproduce data from the following paper. In this paper they have calculated
> 5.2226 A.
> One query about kpoint mesh: I also use "SCHEME  MONKHORST-PACK  8 8 8".
> Here also I get the cell constant of 5.54 A, but I am not getting below
> 5.54 A.
> Phys. Chem. Chem. Phys., 2015, 17, 17159-17168
> On Wed, May 19, 2021 at 1:34 AM Nicholas Winner <nwi... at berkeley.edu>
> wrote:
>> Where is it reported as 5.2229A? On Materials Project, using PBE with
>> VASP, they calculated 5.64A as the lattice constant. Considering you are
>> using a dispersion correction, your calculation seems reasonably close to
>> that. If you're sure that 5.2229 is the 'correct' answer using PBE+D3 then
>> consider using a finer kpoint mesh.
>> On Tuesday, May 18, 2021 at 12:04:31 AM UTC-7 sum... at gmail.com wrote:
>>> Dear cp2k users,
>>> I am trying to optimize the argon unit cell using KPOINTS. The reported
>>> cell constant for argon is 5.2229 A. But I am getting a cell constant of
>>> 5.5435 A. I have prepared a unit cell with the dimension of 5.2229 A. Then
>>> in the $CELL section I mention the same dimension.
>>> Here I am attaching my input and output files.
>>> Please give suggestions!!!
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